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Al4NiSnH6

Alexandria ALEX

Alex-ID: agm006971753 · Space group: C2/m (#12)

Basic Information

Formula
Al4NiSnH6
Alex-ID
agm006971753
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.59
ų
Cell a
4.1651
Å
Cell b
4.1651
Å
Cell c
8.1619
Å
α angle
90.18
°
β angle
90.18
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4NiSnH6
Al
4.00 · 33.3%
Ni
1.00 · 8.3%
Sn
1.00 · 8.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
-0.0480
eV/atom
Corrected total energy
-44.7838
eV
Raw total energy
-44.7838
eV

Electronic Structure

Indirect band gap
0.1066
eV
Direct band gap
0.1922
eV
DOS at Fermi level
1.0533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_84_spg12

Decomposition

Al3Ni Al3Ni2 AlH3 Sn

Computed at

2024-01-27 22:18:41.770930

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006971753).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006971753
data_agm006971753
_cell_length_a     4.16511
_cell_length_b     4.16511
_cell_length_c     8.16187
_cell_angle_alpha  90.17884
_cell_angle_beta   90.17884
_cell_angle_gamma  89.67827
_cell_volume       141.58961
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Al1 Al 0.04548 0.51001 0.34233 1.00000
  Al2 Al 0.51001 0.04548 0.34233 1.00000
  Al3 Al 0.95452 0.48999 0.65767 1.00000
  Al4 Al 0.48999 0.95452 0.65767 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.97936 0.51003 0.13655 1.00000
  H2 H 0.02064 0.48997 0.86345 1.00000
  H3 H 0.51003 0.97936 0.13655 1.00000
  H4 H 0.47159 0.47159 0.30180 1.00000
  H5 H 0.48997 0.02064 0.86345 1.00000
  H6 H 0.52841 0.52841 0.69820 1.00000
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